NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
378168 |
1gpx   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1gpx
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 365
_Distance_constraint_stats_list.Viol_count 740
_Distance_constraint_stats_list.Viol_total 1529.716
_Distance_constraint_stats_list.Viol_max 1.098
_Distance_constraint_stats_list.Viol_rms 0.0575
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0105
_Distance_constraint_stats_list.Viol_average_violations_only 0.1034
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 SER 1.108 0.118 13 0 "[ . 1 . 2]"
1 2 LYS 0.951 0.118 13 0 "[ . 1 . 2]"
1 3 VAL 3.567 0.139 19 0 "[ . 1 . 2]"
1 4 VAL 8.161 0.341 19 0 "[ . 1 . 2]"
1 5 TYR 21.535 1.098 1 18 "[+- *.***************]"
1 6 VAL 0.612 0.084 5 0 "[ . 1 . 2]"
1 7 SER 2.760 0.251 1 0 "[ . 1 . 2]"
1 8 HIS 3.319 0.251 1 0 "[ . 1 . 2]"
1 9 ASP 0.862 0.103 1 0 "[ . 1 . 2]"
1 10 GLY 0.862 0.103 1 0 "[ . 1 . 2]"
1 11 THR 7.125 0.308 15 0 "[ . 1 . 2]"
1 12 ARG 7.468 0.308 15 0 "[ . 1 . 2]"
1 13 ARG 0.258 0.064 3 0 "[ . 1 . 2]"
1 14 GLU 4.499 0.341 19 0 "[ . 1 . 2]"
1 15 LEU 6.271 0.256 1 0 "[ . 1 . 2]"
1 16 ASP 1.453 0.128 20 0 "[ . 1 . 2]"
1 17 VAL 6.090 0.255 18 0 "[ . 1 . 2]"
1 18 ALA 0.643 0.060 20 0 "[ . 1 . 2]"
1 19 ASP 3.742 0.194 9 0 "[ . 1 . 2]"
1 20 GLY 2.613 0.194 9 0 "[ . 1 . 2]"
1 21 VAL 9.552 0.475 6 0 "[ . 1 . 2]"
1 22 SER 9.525 0.475 6 0 "[ . 1 . 2]"
1 23 LEU 0.049 0.044 19 0 "[ . 1 . 2]"
1 24 MET 4.940 0.232 3 0 "[ . 1 . 2]"
1 25 GLN 3.689 0.227 9 0 "[ . 1 . 2]"
1 26 ALA 5.576 0.256 17 0 "[ . 1 . 2]"
1 27 ALA 2.030 0.144 13 0 "[ . 1 . 2]"
1 28 VAL 1.735 0.232 3 0 "[ . 1 . 2]"
1 29 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 ASN 0.633 0.099 18 0 "[ . 1 . 2]"
1 31 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 ILE 2.965 0.256 1 0 "[ . 1 . 2]"
1 33 TYR 18.049 1.098 1 18 "[+- *.***************]"
1 39 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 85 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 86 CYS 0.561 0.119 13 0 "[ . 1 . 2]"
1 87 GLN 1.094 0.132 14 0 "[ . 1 . 2]"
1 88 ILE 0.591 0.075 20 0 "[ . 1 . 2]"
1 89 ILE 0.049 0.044 19 0 "[ . 1 . 2]"
1 90 MET 1.654 0.220 1 0 "[ . 1 . 2]"
1 91 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 92 PRO 0.895 0.063 8 0 "[ . 1 . 2]"
1 94 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 95 ASP 0.132 0.074 2 0 "[ . 1 . 2]"
1 96 GLY 0.256 0.108 9 0 "[ . 1 . 2]"
1 97 ILE 2.877 0.175 3 0 "[ . 1 . 2]"
1 98 VAL 0.113 0.036 15 0 "[ . 1 . 2]"
1 99 VAL 0.751 0.121 17 0 "[ . 1 . 2]"
1 100 ASP 0.237 0.083 4 0 "[ . 1 . 2]"
1 101 VAL 0.375 0.140 1 0 "[ . 1 . 2]"
1 102 PRO 0.744 0.100 1 0 "[ . 1 . 2]"
1 103 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 SER HA 1 2 LYS H 3.000 . 3.300 2.398 2.251 2.865 . 0 0 "[ . 1 . 2]" 1
2 1 1 SER HB2 1 2 LYS H 3.000 . 3.300 3.335 3.253 3.418 0.118 13 0 "[ . 1 . 2]" 1
3 1 1 SER HB2 1 90 MET ME 3.000 . 3.300 2.263 1.825 2.818 . 0 0 "[ . 1 . 2]" 1
4 1 1 SER HB2 1 90 MET QG 5.000 . 5.300 2.183 1.793 4.298 0.007 20 0 "[ . 1 . 2]" 1
5 1 1 SER HB2 1 94 LEU QB 5.000 . 5.300 4.635 4.275 4.823 . 0 0 "[ . 1 . 2]" 1
6 1 1 SER HB2 1 95 ASP HA 4.000 . 4.300 2.376 1.828 3.139 . 0 0 "[ . 1 . 2]" 1
7 1 1 SER HB2 1 95 ASP HB2 4.000 . 4.300 3.396 2.589 4.336 0.036 7 0 "[ . 1 . 2]" 1
8 1 1 SER HB2 1 96 GLY H 5.000 . 5.300 3.820 3.301 4.881 . 0 0 "[ . 1 . 2]" 1
9 1 1 SER HB3 1 2 LYS H 4.000 . 4.300 3.266 1.819 4.099 . 0 0 "[ . 1 . 2]" 1
10 1 1 SER HB3 1 90 MET ME 3.000 . 3.300 2.799 2.726 2.843 . 0 0 "[ . 1 . 2]" 1
11 1 1 SER HB3 1 90 MET QG 4.000 . 4.300 2.991 1.749 3.890 0.051 9 0 "[ . 1 . 2]" 1
12 1 1 SER HB3 1 95 ASP HA 4.000 . 4.300 2.258 1.861 3.210 . 0 0 "[ . 1 . 2]" 1
13 1 1 SER HB3 1 95 ASP HB2 5.000 . 5.300 2.836 1.841 4.333 . 0 0 "[ . 1 . 2]" 1
14 1 1 SER HB3 1 96 GLY H 4.000 . 4.300 4.007 2.871 4.408 0.108 9 0 "[ . 1 . 2]" 1
15 1 2 LYS H 1 3 VAL H 5.000 . 5.300 4.499 4.252 4.642 . 0 0 "[ . 1 . 2]" 1
16 1 2 LYS H 1 95 ASP HA 4.000 . 4.300 3.009 2.680 3.369 . 0 0 "[ . 1 . 2]" 1
17 1 2 LYS H 1 95 ASP QB 5.000 . 5.300 1.901 1.726 2.266 0.074 2 0 "[ . 1 . 2]" 1
18 1 2 LYS H 1 96 GLY H 4.000 . 4.300 2.670 2.056 3.254 . 0 0 "[ . 1 . 2]" 1
19 1 2 LYS H 1 96 GLY QA 5.000 . 5.300 3.986 3.167 4.723 . 0 0 "[ . 1 . 2]" 1
20 1 2 LYS H 1 97 ILE H 5.000 . 5.300 4.514 4.073 5.087 . 0 0 "[ . 1 . 2]" 1
21 1 2 LYS HA 1 3 VAL H 3.000 . 3.300 2.266 2.239 2.324 . 0 0 "[ . 1 . 2]" 1
22 1 2 LYS HA 1 16 ASP HA 3.000 . 3.300 2.907 2.509 3.350 0.050 9 0 "[ . 1 . 2]" 1
23 1 2 LYS QB 1 97 ILE H 4.000 . 4.300 3.887 3.856 3.955 . 0 0 "[ . 1 . 2]" 1
24 1 2 LYS HB2 1 3 VAL H 5.000 . 5.300 4.583 4.429 4.702 . 0 0 "[ . 1 . 2]" 1
25 1 2 LYS HB2 1 95 ASP HA 5.000 . 5.300 4.788 4.086 5.162 . 0 0 "[ . 1 . 2]" 1
26 1 2 LYS HB2 1 96 GLY H 4.000 . 4.300 3.559 2.796 3.764 . 0 0 "[ . 1 . 2]" 1
27 1 2 LYS HB3 1 96 GLY H 5.000 . 5.300 2.652 2.234 3.472 . 0 0 "[ . 1 . 2]" 1
28 1 2 LYS QG 1 3 VAL H 5.000 . 5.300 3.185 2.618 4.019 . 0 0 "[ . 1 . 2]" 1
29 1 2 LYS QG 1 96 GLY H 5.000 . 5.300 4.444 3.992 4.731 . 0 0 "[ . 1 . 2]" 1
30 1 3 VAL H 1 14 GLU HA 5.000 . 5.300 4.852 4.681 5.005 . 0 0 "[ . 1 . 2]" 1
31 1 3 VAL H 1 15 LEU H 3.000 . 3.300 3.302 2.968 3.434 0.134 19 0 "[ . 1 . 2]" 1
32 1 3 VAL H 1 16 ASP HA 3.000 . 3.300 3.366 3.262 3.428 0.128 20 0 "[ . 1 . 2]" 1
33 1 3 VAL H 1 17 VAL H 5.000 . 5.300 3.175 2.726 3.483 . 0 0 "[ . 1 . 2]" 1
34 1 3 VAL H 1 96 GLY H 5.000 . 5.300 4.736 4.485 5.117 . 0 0 "[ . 1 . 2]" 1
35 1 3 VAL HA 1 4 VAL H 3.000 . 3.300 2.229 2.180 2.272 . 0 0 "[ . 1 . 2]" 1
36 1 3 VAL HA 1 15 LEU H 5.000 . 5.300 4.547 4.208 4.912 . 0 0 "[ . 1 . 2]" 1
37 1 3 VAL HA 1 96 GLY H 4.000 . 4.300 3.842 3.426 4.220 . 0 0 "[ . 1 . 2]" 1
38 1 3 VAL HA 1 97 ILE H 3.000 . 3.300 3.031 2.815 3.331 0.031 11 0 "[ . 1 . 2]" 1
39 1 3 VAL HA 1 97 ILE MG 3.000 . 3.300 1.815 1.661 2.083 0.139 19 0 "[ . 1 . 2]" 1
40 1 3 VAL HB 1 4 VAL H 5.000 . 5.300 4.217 4.084 4.405 . 0 0 "[ . 1 . 2]" 1
41 1 3 VAL HB 1 17 VAL MG2 4.000 . 4.300 2.474 1.695 3.122 0.105 11 0 "[ . 1 . 2]" 1
42 1 3 VAL MG1 1 4 VAL H 4.000 . 4.300 2.340 1.999 2.691 . 0 0 "[ . 1 . 2]" 1
43 1 3 VAL MG1 1 5 TYR QD . . 4.300 3.123 2.687 3.252 . 0 0 "[ . 1 . 2]" 1
44 1 3 VAL MG1 1 5 TYR QE 4.000 . 4.300 2.159 1.740 2.357 0.060 17 0 "[ . 1 . 2]" 1
45 1 3 VAL MG1 1 14 GLU HA 5.000 . 5.300 3.923 3.037 4.268 . 0 0 "[ . 1 . 2]" 1
46 1 3 VAL MG1 1 15 LEU H 5.000 . 5.300 2.972 1.855 3.353 . 0 0 "[ . 1 . 2]" 1
47 1 3 VAL MG1 1 15 LEU HB2 4.000 . 4.300 2.598 1.779 3.295 0.021 6 0 "[ . 1 . 2]" 1
48 1 3 VAL MG1 1 15 LEU HB3 5.000 . 5.300 3.914 2.938 4.503 . 0 0 "[ . 1 . 2]" 1
49 1 3 VAL MG1 1 17 VAL HB 5.000 . 5.300 4.330 3.480 4.520 . 0 0 "[ . 1 . 2]" 1
50 1 3 VAL MG1 1 17 VAL MG2 5.000 . 5.300 3.130 2.044 3.572 . 0 0 "[ . 1 . 2]" 1
51 1 3 VAL MG1 1 23 LEU MD1 4.000 . 4.300 2.920 2.561 3.016 . 0 0 "[ . 1 . 2]" 1
52 1 3 VAL MG1 1 23 LEU HG 5.000 . 5.300 3.979 2.148 4.513 . 0 0 "[ . 1 . 2]" 1
53 1 3 VAL MG1 1 97 ILE MG 5.000 . 5.300 2.399 1.725 3.005 0.075 13 0 "[ . 1 . 2]" 1
54 1 3 VAL MG1 1 99 VAL H 5.000 . 5.300 4.112 3.499 4.436 . 0 0 "[ . 1 . 2]" 1
55 1 3 VAL MG1 1 99 VAL MG2 5.000 . 5.300 2.676 2.227 3.898 . 0 0 "[ . 1 . 2]" 1
56 1 3 VAL MG2 1 4 VAL H 4.000 . 4.300 3.653 3.595 3.727 . 0 0 "[ . 1 . 2]" 1
57 1 3 VAL MG2 1 17 VAL H 5.000 . 5.300 3.533 2.903 3.865 . 0 0 "[ . 1 . 2]" 1
58 1 3 VAL MG2 1 17 VAL MG2 4.000 . 4.300 2.672 1.811 2.994 . 0 0 "[ . 1 . 2]" 1
59 1 3 VAL MG2 1 90 MET ME 4.000 . 4.300 2.473 1.728 2.982 0.072 10 0 "[ . 1 . 2]" 1
60 1 4 VAL H 1 5 TYR QD 5.000 . 5.300 4.757 4.089 4.968 . 0 0 "[ . 1 . 2]" 1
61 1 4 VAL H 1 97 ILE H 4.000 . 4.300 4.402 4.305 4.475 0.175 3 0 "[ . 1 . 2]" 1
62 1 4 VAL H 1 98 VAL HA 3.000 . 3.300 3.170 2.858 3.336 0.036 15 0 "[ . 1 . 2]" 1
63 1 4 VAL H 1 99 VAL H 4.000 . 4.300 3.479 2.990 3.772 . 0 0 "[ . 1 . 2]" 1
64 1 4 VAL HA 1 5 TYR H 3.000 . 3.300 2.136 2.051 2.200 . 0 0 "[ . 1 . 2]" 1
65 1 4 VAL HA 1 5 TYR QD 4.000 . 4.300 3.967 3.839 4.241 . 0 0 "[ . 1 . 2]" 1
66 1 4 VAL HA 1 14 GLU HA 3.000 . 3.300 1.758 1.660 1.903 0.140 5 0 "[ . 1 . 2]" 1
67 1 4 VAL HA 1 15 LEU H 3.000 . 3.300 3.105 2.898 3.359 0.059 19 0 "[ . 1 . 2]" 1
68 1 4 VAL HB 1 5 TYR H 4.000 . 4.300 4.355 4.041 4.501 0.201 4 0 "[ . 1 . 2]" 1
69 1 4 VAL HB 1 14 GLU HA 4.000 . 4.300 4.472 4.314 4.641 0.341 19 0 "[ . 1 . 2]" 1
70 1 4 VAL MG1 1 5 TYR H 5.000 . 5.300 2.765 2.511 3.155 . 0 0 "[ . 1 . 2]" 1
71 1 4 VAL MG1 1 12 ARG QD 4.000 . 4.300 2.813 1.892 3.195 . 0 0 "[ . 1 . 2]" 1
72 1 4 VAL MG2 1 14 GLU HA 4.000 . 4.300 2.483 2.104 3.396 . 0 0 "[ . 1 . 2]" 1
73 1 4 VAL MG2 1 14 GLU QB 4.000 . 4.300 2.259 1.698 3.082 0.102 11 0 "[ . 1 . 2]" 1
74 1 5 TYR H 1 13 ARG H 3.000 . 3.300 2.755 2.473 3.084 . 0 0 "[ . 1 . 2]" 1
75 1 5 TYR H 1 14 GLU HA 3.000 . 3.300 2.827 1.797 3.144 0.003 17 0 "[ . 1 . 2]" 1
76 1 5 TYR HA 1 6 VAL H 3.000 . 3.300 2.190 2.097 2.238 . 0 0 "[ . 1 . 2]" 1
77 1 5 TYR HA 1 99 VAL H 3.000 . 3.300 3.013 2.733 3.400 0.100 5 0 "[ . 1 . 2]" 1
78 1 5 TYR HA 1 99 VAL MG2 5.000 . 5.300 2.187 1.960 2.807 . 0 0 "[ . 1 . 2]" 1
79 1 5 TYR HB2 1 6 VAL H 4.000 . 4.300 4.123 3.941 4.223 . 0 0 "[ . 1 . 2]" 1
80 1 5 TYR HB2 1 13 ARG QB 4.000 . 4.300 2.180 1.736 2.945 0.064 3 0 "[ . 1 . 2]" 1
81 1 5 TYR HB2 1 32 ILE MD 5.000 . 5.300 3.236 2.614 3.944 . 0 0 "[ . 1 . 2]" 1
82 1 5 TYR HB2 1 99 VAL MG2 5.000 . 5.300 4.305 3.980 4.672 . 0 0 "[ . 1 . 2]" 1
83 1 5 TYR HB3 1 6 VAL H 3.000 . 3.300 3.242 2.974 3.384 0.084 5 0 "[ . 1 . 2]" 1
84 1 5 TYR HB3 1 13 ARG QB 4.000 . 4.300 3.485 2.578 3.946 . 0 0 "[ . 1 . 2]" 1
85 1 5 TYR HB3 1 32 ILE MD 5.000 . 5.300 3.846 3.308 4.466 . 0 0 "[ . 1 . 2]" 1
86 1 5 TYR HB3 1 32 ILE MG 4.000 . 4.300 3.415 2.659 3.709 . 0 0 "[ . 1 . 2]" 1
87 1 5 TYR QD 1 6 VAL H 4.000 . 4.300 3.788 3.460 3.962 . 0 0 "[ . 1 . 2]" 1
88 1 5 TYR QD 1 13 ARG QB 5.000 . 5.300 2.141 1.955 2.373 . 0 0 "[ . 1 . 2]" 1
89 1 5 TYR QD 1 14 GLU H 5.000 . 5.300 4.446 4.027 4.960 . 0 0 "[ . 1 . 2]" 1
90 1 5 TYR QD 1 14 GLU HA 4.000 . 4.300 3.881 3.726 4.050 . 0 0 "[ . 1 . 2]" 1
91 1 5 TYR QD 1 15 LEU MD1 5.000 . 5.300 3.114 2.047 3.722 . 0 0 "[ . 1 . 2]" 1
92 1 5 TYR QD 1 15 LEU MD2 5.000 . 5.300 4.143 3.947 4.273 . 0 0 "[ . 1 . 2]" 1
93 1 5 TYR QD 1 15 LEU HG 5.000 . 5.300 3.136 2.524 4.782 . 0 0 "[ . 1 . 2]" 1
94 1 5 TYR QD 1 27 ALA HA 5.000 . 5.300 4.538 3.451 4.852 . 0 0 "[ . 1 . 2]" 1
95 1 5 TYR QD 1 27 ALA MB 5.000 . 5.300 3.488 2.603 3.881 . 0 0 "[ . 1 . 2]" 1
96 1 5 TYR QD 1 32 ILE MD 4.000 . 4.300 1.969 1.704 2.196 0.096 5 0 "[ . 1 . 2]" 1
97 1 5 TYR QD 1 32 ILE MG 5.000 . 5.300 3.102 2.304 3.486 . 0 0 "[ . 1 . 2]" 1
98 1 5 TYR QD 1 99 VAL MG1 5.000 . 5.300 2.465 1.715 3.185 0.085 19 0 "[ . 1 . 2]" 1
99 1 5 TYR QD 1 99 VAL MG2 4.000 . 4.300 1.891 1.679 2.373 0.121 17 0 "[ . 1 . 2]" 1
100 1 5 TYR QE 1 13 ARG QB 5.000 . 5.300 4.240 4.039 4.280 . 0 0 "[ . 1 . 2]" 1
101 1 5 TYR QE 1 13 ARG QG 5.000 . 5.300 4.280 4.092 4.429 . 0 0 "[ . 1 . 2]" 1
102 1 5 TYR QE 1 14 GLU HA 5.000 . 5.300 4.677 4.324 4.814 . 0 0 "[ . 1 . 2]" 1
103 1 5 TYR QE 1 15 LEU HB2 4.000 . 4.300 2.235 1.785 3.375 0.015 9 0 "[ . 1 . 2]" 1
104 1 5 TYR QE 1 15 LEU HB3 5.000 . 5.300 3.384 2.971 4.425 . 0 0 "[ . 1 . 2]" 1
105 1 5 TYR QE 1 15 LEU MD1 3.000 . 3.300 1.741 1.589 1.822 0.211 17 0 "[ . 1 . 2]" 1
106 1 5 TYR QE 1 15 LEU MD2 4.000 . 4.300 3.159 2.238 3.385 . 0 0 "[ . 1 . 2]" 1
107 1 5 TYR QE 1 15 LEU HG 5.000 . 5.300 2.281 1.724 4.282 0.076 4 0 "[ . 1 . 2]" 1
108 1 5 TYR QE 1 23 LEU HA 4.000 . 4.300 2.972 2.073 3.668 . 0 0 "[ . 1 . 2]" 1
109 1 5 TYR QE 1 23 LEU MD1 4.000 . 4.300 2.804 2.324 3.243 . 0 0 "[ . 1 . 2]" 1
110 1 5 TYR QE 1 23 LEU MD2 4.000 . 4.300 2.782 1.846 3.274 . 0 0 "[ . 1 . 2]" 1
111 1 5 TYR QE 1 26 ALA MB 5.000 . 5.300 3.600 2.749 4.014 . 0 0 "[ . 1 . 2]" 1
112 1 5 TYR QE 1 27 ALA H 5.000 . 5.300 3.782 2.852 4.365 . 0 0 "[ . 1 . 2]" 1
113 1 5 TYR QE 1 27 ALA MB 4.000 . 4.300 2.722 1.778 3.108 0.022 5 0 "[ . 1 . 2]" 1
114 1 5 TYR QE 1 32 ILE MD 5.000 . 5.300 2.423 1.720 2.788 0.080 17 0 "[ . 1 . 2]" 1
115 1 5 TYR QE 1 32 ILE MG 4.000 . 4.300 3.730 3.174 3.887 . 0 0 "[ . 1 . 2]" 1
116 1 5 TYR QE 1 33 TYR QE 6.000 5.000 16.300 4.137 3.902 4.734 1.098 1 18 "[+- *.***************]" 1
117 1 5 TYR QE 1 50 VAL MG1 5.000 . 15.300 5.006 3.734 6.194 . 0 0 "[ . 1 . 2]" 1
118 1 5 TYR QE 1 99 VAL MG1 5.000 . 5.300 2.797 1.850 3.690 . 0 0 "[ . 1 . 2]" 1
119 1 5 TYR QE 1 99 VAL MG2 4.000 . 4.300 2.277 1.841 3.223 . 0 0 "[ . 1 . 2]" 1
120 1 6 VAL H 1 99 VAL H 4.000 . 4.300 3.864 3.619 4.319 0.019 18 0 "[ . 1 . 2]" 1
121 1 6 VAL H 1 99 VAL MG1 4.000 . 4.300 3.738 3.667 3.894 . 0 0 "[ . 1 . 2]" 1
122 1 6 VAL H 1 99 VAL MG2 4.000 . 4.300 3.616 2.574 3.835 . 0 0 "[ . 1 . 2]" 1
123 1 6 VAL H 1 100 ASP HA 3.000 . 3.300 2.385 1.717 2.830 0.083 4 0 "[ . 1 . 2]" 1
124 1 6 VAL H 1 101 VAL H 4.000 . 4.300 3.855 3.442 4.136 . 0 0 "[ . 1 . 2]" 1
125 1 6 VAL HA 1 7 SER H 3.000 . 3.300 2.261 2.183 2.359 . 0 0 "[ . 1 . 2]" 1
126 1 6 VAL HA 1 12 ARG HA 3.000 . 3.300 2.012 1.873 2.326 . 0 0 "[ . 1 . 2]" 1
127 1 6 VAL HB 1 7 SER H 4.000 . 4.300 3.891 3.527 4.218 . 0 0 "[ . 1 . 2]" 1
128 1 6 VAL HB 1 100 ASP HA 3.000 . 3.300 1.903 1.769 2.506 0.031 6 0 "[ . 1 . 2]" 1
129 1 6 VAL HB 1 100 ASP QB 5.000 . 5.300 3.002 1.819 3.531 . 0 0 "[ . 1 . 2]" 1
130 1 6 VAL HB 1 101 VAL H 5.000 . 5.300 3.278 3.071 3.489 . 0 0 "[ . 1 . 2]" 1
131 1 6 VAL MG1 1 7 SER H 6.000 . 6.300 2.339 1.840 2.925 . 0 0 "[ . 1 . 2]" 1
132 1 6 VAL MG1 1 10 GLY H 4.000 . 4.300 3.599 3.582 3.649 . 0 0 "[ . 1 . 2]" 1
133 1 6 VAL MG1 1 10 GLY HA2 4.000 . 4.300 3.117 3.041 3.157 . 0 0 "[ . 1 . 2]" 1
134 1 6 VAL MG1 1 10 GLY HA3 5.000 . 5.300 4.466 4.441 4.523 . 0 0 "[ . 1 . 2]" 1
135 1 6 VAL MG1 1 12 ARG HA 5.000 . 5.300 3.434 3.033 3.724 . 0 0 "[ . 1 . 2]" 1
136 1 6 VAL MG1 1 12 ARG HG2 5.000 . 5.300 2.270 1.781 3.096 0.019 7 0 "[ . 1 . 2]" 1
137 1 6 VAL MG1 1 12 ARG HG3 5.000 . 5.300 2.476 1.761 3.229 0.039 18 0 "[ . 1 . 2]" 1
138 1 6 VAL MG1 1 100 ASP HA 5.000 . 5.300 3.596 3.438 4.041 . 0 0 "[ . 1 . 2]" 1
139 1 6 VAL MG1 1 101 VAL H 5.000 . 5.300 4.089 3.781 4.436 . 0 0 "[ . 1 . 2]" 1
140 1 6 VAL MG2 1 7 SER H 6.000 . 6.300 4.186 3.985 4.336 . 0 0 "[ . 1 . 2]" 1
141 1 6 VAL MG2 1 12 ARG HA 4.000 . 4.300 3.583 3.233 3.722 . 0 0 "[ . 1 . 2]" 1
142 1 6 VAL MG2 1 13 ARG H 5.000 . 5.300 4.123 3.874 4.420 . 0 0 "[ . 1 . 2]" 1
143 1 6 VAL MG2 1 100 ASP HA 5.000 . 5.300 3.027 2.860 3.167 . 0 0 "[ . 1 . 2]" 1
144 1 6 VAL MG2 1 101 VAL H 5.000 . 5.300 4.620 4.526 4.693 . 0 0 "[ . 1 . 2]" 1
145 1 7 SER H 1 8 HIS H 4.000 . 4.300 4.413 4.276 4.551 0.251 1 0 "[ . 1 . 2]" 1
146 1 7 SER H 1 11 THR H 4.000 . 4.300 3.932 2.675 4.315 0.015 18 0 "[ . 1 . 2]" 1
147 1 7 SER H 1 11 THR MG 4.000 . 4.300 2.867 1.942 3.578 . 0 0 "[ . 1 . 2]" 1
148 1 7 SER H 1 12 ARG H 5.000 . 5.300 4.653 4.428 4.940 . 0 0 "[ . 1 . 2]" 1
149 1 7 SER H 1 12 ARG HA 3.000 . 3.300 3.160 2.715 3.395 0.095 5 0 "[ . 1 . 2]" 1
150 1 7 SER HA 1 8 HIS H 3.000 . 3.300 2.500 2.172 2.957 . 0 0 "[ . 1 . 2]" 1
151 1 7 SER HA 1 101 VAL H 3.000 . 3.300 2.908 2.496 3.407 0.107 1 0 "[ . 1 . 2]" 1
152 1 7 SER HA 1 101 VAL MG1 5.000 . 5.300 3.327 2.876 3.984 . 0 0 "[ . 1 . 2]" 1
153 1 7 SER HA 1 101 VAL MG2 5.000 . 5.300 2.371 1.824 3.309 . 0 0 "[ . 1 . 2]" 1
154 1 7 SER QB 1 8 HIS H 5.000 . 5.300 2.736 1.851 3.664 . 0 0 "[ . 1 . 2]" 1
155 1 7 SER HB2 1 11 THR H 5.000 . 5.300 4.285 3.659 5.318 0.018 18 0 "[ . 1 . 2]" 1
156 1 7 SER HB3 1 9 ASP H 5.000 . 5.300 4.135 3.666 4.373 . 0 0 "[ . 1 . 2]" 1
157 1 8 HIS HA 1 9 ASP H 4.000 . 4.300 3.439 3.300 3.549 . 0 0 "[ . 1 . 2]" 1
158 1 8 HIS QB 1 9 ASP H 5.000 . 5.300 3.488 2.951 3.774 . 0 0 "[ . 1 . 2]" 1
159 1 8 HIS QB 1 9 ASP HA 6.000 . 6.300 4.260 3.987 4.883 . 0 0 "[ . 1 . 2]" 1
160 1 8 HIS QB 1 102 PRO HA 4.000 . 4.300 3.893 3.695 3.974 . 0 0 "[ . 1 . 2]" 1
161 1 8 HIS QB 1 103 ASP HA 5.000 . 5.300 3.790 2.054 4.794 . 0 0 "[ . 1 . 2]" 1
162 1 8 HIS HD1 1 101 VAL HB 4.000 . 4.300 3.672 2.881 4.440 0.140 1 0 "[ . 1 . 2]" 1
163 1 8 HIS HD1 1 102 PRO HA 4.000 . 4.300 4.028 1.855 4.400 0.100 1 0 "[ . 1 . 2]" 1
164 1 8 HIS HD2 1 103 ASP QB 5.000 . 5.300 4.006 2.428 4.770 . 0 0 "[ . 1 . 2]" 1
165 1 9 ASP H 1 10 GLY H 4.000 . 4.300 2.376 2.191 2.631 . 0 0 "[ . 1 . 2]" 1
166 1 9 ASP HA 1 10 GLY H 3.000 . 3.300 3.342 3.289 3.403 0.103 1 0 "[ . 1 . 2]" 1
167 1 10 GLY H 1 11 THR H 3.000 . 3.300 2.745 2.091 3.087 . 0 0 "[ . 1 . 2]" 1
168 1 10 GLY HA2 1 11 THR H 4.000 . 4.300 3.495 3.015 3.588 . 0 0 "[ . 1 . 2]" 1
169 1 10 GLY HA3 1 11 THR H 5.000 . 5.300 3.013 2.809 3.521 . 0 0 "[ . 1 . 2]" 1
170 1 11 THR H 1 12 ARG H 4.000 . 4.300 4.553 4.480 4.608 0.308 15 0 "[ . 1 . 2]" 1
171 1 11 THR HA 1 12 ARG H 3.000 . 3.300 2.178 2.104 2.348 . 0 0 "[ . 1 . 2]" 1
172 1 11 THR HB 1 12 ARG H 4.000 2.800 4.300 4.400 4.289 4.469 0.169 19 0 "[ . 1 . 2]" 1
173 1 11 THR MG 1 12 ARG H 4.000 . 4.300 3.072 2.621 3.612 . 0 0 "[ . 1 . 2]" 1
174 1 11 THR MG 1 13 ARG HA 6.000 3.800 6.300 5.087 4.467 5.288 . 0 0 "[ . 1 . 2]" 1
175 1 12 ARG H 1 13 ARG H 5.000 . 5.300 4.487 4.294 4.577 . 0 0 "[ . 1 . 2]" 1
176 1 12 ARG HA 1 13 ARG H 3.000 . 3.300 2.311 2.209 2.426 . 0 0 "[ . 1 . 2]" 1
177 1 12 ARG QG 1 13 ARG H 5.000 . 5.300 3.642 2.914 4.284 . 0 0 "[ . 1 . 2]" 1
178 1 13 ARG HA 1 14 GLU H 3.000 . 3.300 2.346 2.196 2.541 . 0 0 "[ . 1 . 2]" 1
179 1 13 ARG QB 1 14 GLU H 4.000 . 4.300 3.488 2.621 3.951 . 0 0 "[ . 1 . 2]" 1
180 1 13 ARG QB 1 32 ILE MD 5.000 . 5.300 2.206 1.743 2.863 0.057 11 0 "[ . 1 . 2]" 1
181 1 13 ARG QB 1 32 ILE MG 5.000 . 5.300 3.237 2.626 3.877 . 0 0 "[ . 1 . 2]" 1
182 1 13 ARG QD 1 32 ILE MG 5.000 . 5.300 2.986 1.790 3.956 0.010 14 0 "[ . 1 . 2]" 1
183 1 13 ARG HD2 1 32 ILE MD 5.000 . 5.300 3.250 1.821 4.416 . 0 0 "[ . 1 . 2]" 1
184 1 13 ARG HD3 1 32 ILE MD 5.000 . 5.300 3.574 2.134 4.427 . 0 0 "[ . 1 . 2]" 1
185 1 13 ARG HE 1 32 ILE MG 5.000 . 5.300 3.232 1.781 4.444 0.019 12 0 "[ . 1 . 2]" 1
186 1 13 ARG QG 1 32 ILE MG 5.000 . 5.300 3.136 2.270 3.932 . 0 0 "[ . 1 . 2]" 1
187 1 13 ARG HG3 1 32 ILE MD 5.000 . 5.300 2.798 1.804 3.515 . 0 0 "[ . 1 . 2]" 1
188 1 13 ARG QH1 1 32 ILE MG 6.000 . 6.300 4.090 2.739 5.826 . 0 0 "[ . 1 . 2]" 1
189 1 14 GLU H 1 15 LEU H 5.000 . 5.300 4.421 4.201 4.642 . 0 0 "[ . 1 . 2]" 1
190 1 14 GLU HA 1 15 LEU H 3.000 . 3.300 2.217 2.164 2.249 . 0 0 "[ . 1 . 2]" 1
191 1 14 GLU QB 1 15 LEU H 5.000 . 5.300 3.331 3.063 3.477 . 0 0 "[ . 1 . 2]" 1
192 1 15 LEU H 1 16 ASP H 5.000 . 5.300 4.483 4.370 4.545 . 0 0 "[ . 1 . 2]" 1
193 1 15 LEU HA 1 16 ASP H 3.000 . 3.300 2.319 2.196 2.617 . 0 0 "[ . 1 . 2]" 1
194 1 15 LEU HB2 1 16 ASP H 5.000 . 5.300 4.013 3.332 4.243 . 0 0 "[ . 1 . 2]" 1
195 1 15 LEU HB2 1 32 ILE MD 5.000 . 5.300 3.953 3.625 4.466 . 0 0 "[ . 1 . 2]" 1
196 1 15 LEU HB3 1 16 ASP H 4.000 . 4.300 2.784 1.865 3.097 . 0 0 "[ . 1 . 2]" 1
197 1 15 LEU MD1 1 16 ASP H 5.000 . 5.300 4.406 3.723 4.514 . 0 0 "[ . 1 . 2]" 1
198 1 15 LEU MD1 1 26 ALA MB 4.000 . 4.300 1.994 1.544 3.243 0.256 17 0 "[ . 1 . 2]" 1
199 1 15 LEU MD1 1 27 ALA HA 4.000 . 4.300 1.897 1.718 2.371 0.082 7 0 "[ . 1 . 2]" 1
200 1 15 LEU MD1 1 30 ASN H 5.000 . 5.300 4.012 3.679 4.591 . 0 0 "[ . 1 . 2]" 1
201 1 15 LEU MD1 1 30 ASN HB2 4.000 . 4.300 2.823 2.616 3.174 . 0 0 "[ . 1 . 2]" 1
202 1 15 LEU MD1 1 30 ASN HB3 4.000 . 4.300 3.579 3.170 3.773 . 0 0 "[ . 1 . 2]" 1
203 1 15 LEU MD1 1 30 ASN HD21 5.000 . 5.300 2.920 2.507 3.817 . 0 0 "[ . 1 . 2]" 1
204 1 15 LEU MD1 1 30 ASN HD22 4.000 . 4.300 3.648 3.561 3.787 . 0 0 "[ . 1 . 2]" 1
205 1 15 LEU MD1 1 32 ILE MD 3.000 . 3.300 1.839 1.544 2.328 0.256 1 0 "[ . 1 . 2]" 1
206 1 15 LEU MD2 1 26 ALA MB 3.000 . 3.300 2.358 1.708 2.546 0.092 1 0 "[ . 1 . 2]" 1
207 1 15 LEU MD2 1 30 ASN HB2 3.000 . 3.300 2.474 1.705 2.770 0.095 11 0 "[ . 1 . 2]" 1
208 1 15 LEU MD2 1 30 ASN HB3 3.000 . 3.300 2.760 2.310 2.976 . 0 0 "[ . 1 . 2]" 1
209 1 15 LEU MD2 1 30 ASN HD21 5.000 . 5.300 2.056 1.701 2.547 0.099 18 0 "[ . 1 . 2]" 1
210 1 15 LEU MD2 1 30 ASN HD22 5.000 . 5.300 2.129 2.034 2.356 . 0 0 "[ . 1 . 2]" 1
211 1 16 ASP H 1 17 VAL H 5.000 . 5.300 3.867 3.474 3.992 . 0 0 "[ . 1 . 2]" 1
212 1 16 ASP HA 1 17 VAL H 3.000 . 3.300 2.337 2.287 2.400 . 0 0 "[ . 1 . 2]" 1
213 1 16 ASP QB 1 17 VAL H 5.000 . 5.300 3.920 3.842 4.048 . 0 0 "[ . 1 . 2]" 1
214 1 17 VAL H 1 18 ALA H 5.000 . 5.300 4.547 4.156 4.598 . 0 0 "[ . 1 . 2]" 1
215 1 17 VAL HA 1 18 ALA H 3.000 . 3.300 2.424 2.184 2.530 . 0 0 "[ . 1 . 2]" 1
216 1 17 VAL HA 1 21 VAL MG1 5.000 . 5.300 3.624 2.648 4.099 . 0 0 "[ . 1 . 2]" 1
217 1 17 VAL HB 1 90 MET QB 5.000 . 5.300 3.274 2.758 3.622 . 0 0 "[ . 1 . 2]" 1
218 1 17 VAL MG1 1 18 ALA H 4.000 . 4.300 1.948 1.740 3.312 0.060 20 0 "[ . 1 . 2]" 1
219 1 17 VAL MG1 1 21 VAL H 5.000 . 5.300 3.380 3.253 3.622 . 0 0 "[ . 1 . 2]" 1
220 1 17 VAL MG1 1 21 VAL HB 5.000 . 5.300 1.801 1.700 2.221 0.100 9 0 "[ . 1 . 2]" 1
221 1 17 VAL MG1 1 22 SER H 5.000 . 5.300 3.856 3.182 4.071 . 0 0 "[ . 1 . 2]" 1
222 1 17 VAL MG1 1 22 SER HA 5.000 . 5.300 4.262 3.195 4.480 . 0 0 "[ . 1 . 2]" 1
223 1 17 VAL MG1 1 26 ALA MB 4.000 . 4.300 2.897 2.212 3.062 . 0 0 "[ . 1 . 2]" 1
224 1 17 VAL MG1 1 90 MET QB 5.000 . 5.300 1.792 1.580 2.090 0.220 1 0 "[ . 1 . 2]" 1
225 1 17 VAL MG2 1 26 ALA H 5.000 . 5.300 3.488 3.078 4.297 . 0 0 "[ . 1 . 2]" 1
226 1 17 VAL MG2 1 26 ALA MB 4.000 . 4.300 1.652 1.545 2.122 0.255 18 0 "[ . 1 . 2]" 1
227 1 18 ALA H 1 19 ASP H 5.000 . 5.300 4.136 3.947 4.453 . 0 0 "[ . 1 . 2]" 1
228 1 18 ALA H 1 21 VAL HB 5.000 . 5.300 2.957 2.309 3.340 . 0 0 "[ . 1 . 2]" 1
229 1 18 ALA H 1 21 VAL MG2 4.000 . 4.300 2.646 1.843 3.223 . 0 0 "[ . 1 . 2]" 1
230 1 18 ALA H 1 26 ALA MB 5.000 . 5.300 4.529 4.475 4.631 . 0 0 "[ . 1 . 2]" 1
231 1 18 ALA H 1 90 MET QG 6.000 . 6.300 4.589 3.712 5.322 . 0 0 "[ . 1 . 2]" 1
232 1 18 ALA HA 1 19 ASP H 3.000 . 3.300 2.976 2.648 3.149 . 0 0 "[ . 1 . 2]" 1
233 1 18 ALA MB 1 19 ASP H 4.000 . 4.300 1.807 1.772 1.963 0.028 2 0 "[ . 1 . 2]" 1
234 1 18 ALA MB 1 19 ASP HB3 4.000 . 4.300 3.643 3.517 3.677 . 0 0 "[ . 1 . 2]" 1
235 1 18 ALA MB 1 21 VAL H 5.000 . 5.300 4.385 4.150 4.442 . 0 0 "[ . 1 . 2]" 1
236 1 18 ALA MB 1 21 VAL MG2 4.000 . 4.300 2.934 2.789 3.018 . 0 0 "[ . 1 . 2]" 1
237 1 19 ASP H 1 20 GLY H 4.000 . 4.300 4.431 4.383 4.494 0.194 9 0 "[ . 1 . 2]" 1
238 1 19 ASP H 1 92 PRO HG3 5.000 . 5.300 5.337 5.303 5.363 0.063 8 0 "[ . 1 . 2]" 1
239 1 19 ASP HA 1 20 GLY H 3.000 . 3.300 2.188 2.165 2.204 . 0 0 "[ . 1 . 2]" 1
240 1 19 ASP HA 1 91 THR HA 5.000 . 5.300 2.543 2.118 2.878 . 0 0 "[ . 1 . 2]" 1
241 1 19 ASP HA 1 91 THR MG 5.000 . 5.300 3.964 3.376 4.414 . 0 0 "[ . 1 . 2]" 1
242 1 19 ASP QB 1 91 THR HA 5.000 . 5.300 3.056 2.792 3.382 . 0 0 "[ . 1 . 2]" 1
243 1 19 ASP QB 1 92 PRO HD3 5.000 . 5.300 1.878 1.744 2.380 0.056 2 0 "[ . 1 . 2]" 1
244 1 19 ASP HB2 1 20 GLY H 4.000 . 4.300 3.660 3.443 3.956 . 0 0 "[ . 1 . 2]" 1
245 1 19 ASP HB3 1 20 GLY H 5.000 . 5.300 4.508 4.419 4.602 . 0 0 "[ . 1 . 2]" 1
246 1 20 GLY H 1 21 VAL H 3.000 . 3.300 2.300 2.069 2.562 . 0 0 "[ . 1 . 2]" 1
247 1 20 GLY H 1 89 ILE MG 4.000 . 4.300 2.691 2.296 3.135 . 0 0 "[ . 1 . 2]" 1
248 1 20 GLY H 1 90 MET H 5.000 . 5.300 3.618 3.360 3.930 . 0 0 "[ . 1 . 2]" 1
249 1 20 GLY H 1 90 MET QB 5.000 . 5.300 4.121 3.779 4.444 . 0 0 "[ . 1 . 2]" 1
250 1 20 GLY H 1 91 THR HA 5.000 2.800 5.300 3.586 2.984 4.766 . 0 0 "[ . 1 . 2]" 1
251 1 20 GLY H 1 91 THR MG 6.000 2.800 6.300 4.020 3.366 4.846 . 0 0 "[ . 1 . 2]" 1
252 1 20 GLY HA2 1 21 VAL H 4.000 . 4.300 3.371 3.235 3.493 . 0 0 "[ . 1 . 2]" 1
253 1 20 GLY HA2 1 89 ILE MG 4.000 . 4.300 2.919 2.603 3.485 . 0 0 "[ . 1 . 2]" 1
254 1 20 GLY HA3 1 21 VAL H 4.000 . 4.300 3.237 3.089 3.343 . 0 0 "[ . 1 . 2]" 1
255 1 20 GLY HA3 1 89 ILE MG 5.000 . 5.300 4.165 3.843 4.424 . 0 0 "[ . 1 . 2]" 1
256 1 21 VAL H 1 89 ILE MG 5.000 . 5.300 3.245 2.953 3.485 . 0 0 "[ . 1 . 2]" 1
257 1 21 VAL H 1 90 MET H 3.000 . 3.300 3.272 3.149 3.341 0.041 17 0 "[ . 1 . 2]" 1
258 1 21 VAL H 1 90 MET QB 5.000 . 5.300 3.412 3.162 3.621 . 0 0 "[ . 1 . 2]" 1
259 1 21 VAL HA 1 22 SER H 3.000 . 3.300 2.404 2.297 2.446 . 0 0 "[ . 1 . 2]" 1
260 1 21 VAL HA 1 25 GLN HB2 5.000 . 5.300 4.453 3.824 5.476 0.176 5 0 "[ . 1 . 2]" 1
261 1 21 VAL HA 1 25 GLN HB3 5.000 . 5.300 3.832 3.348 4.616 . 0 0 "[ . 1 . 2]" 1
262 1 21 VAL HB 1 22 SER H 3.000 . 3.300 3.573 3.455 3.775 0.475 6 0 "[ . 1 . 2]" 1
263 1 21 VAL HB 1 26 ALA MB 5.000 . 5.300 4.187 3.595 4.592 . 0 0 "[ . 1 . 2]" 1
264 1 21 VAL MG1 1 22 SER H 4.000 . 4.300 1.712 1.534 1.849 0.266 13 0 "[ . 1 . 2]" 1
265 1 21 VAL MG1 1 25 GLN HB2 5.000 . 5.300 3.501 2.929 4.677 . 0 0 "[ . 1 . 2]" 1
266 1 21 VAL MG1 1 25 GLN HB3 5.000 . 5.300 2.331 1.718 3.623 0.082 9 0 "[ . 1 . 2]" 1
267 1 21 VAL MG1 1 26 ALA H . . 4.300 2.397 1.880 3.343 . 0 0 "[ . 1 . 2]" 1
268 1 21 VAL MG1 1 26 ALA HA 5.000 . 5.300 3.462 2.773 4.149 . 0 0 "[ . 1 . 2]" 1
269 1 21 VAL MG1 1 26 ALA MB 3.000 . 3.300 2.246 1.893 2.329 . 0 0 "[ . 1 . 2]" 1
270 1 21 VAL MG1 1 90 MET QB 5.000 . 5.300 3.281 2.537 3.939 . 0 0 "[ . 1 . 2]" 1
271 1 21 VAL MG2 1 22 SER H 5.000 . 5.300 3.628 3.179 4.050 . 0 0 "[ . 1 . 2]" 1
272 1 21 VAL MG2 1 26 ALA HA 5.000 . 5.300 4.503 4.450 4.591 . 0 0 "[ . 1 . 2]" 1
273 1 21 VAL MG2 1 26 ALA MB 5.000 . 5.300 3.604 3.315 3.730 . 0 0 "[ . 1 . 2]" 1
274 1 22 SER H 1 25 GLN H 5.000 . 5.300 3.635 3.268 4.222 . 0 0 "[ . 1 . 2]" 1
275 1 22 SER H 1 25 GLN HB3 4.000 . 4.300 2.242 1.800 3.248 . 12 0 "[ . 1 . 2]" 1
276 1 22 SER H 1 25 GLN QG 6.000 . 6.300 3.353 3.037 3.479 . 0 0 "[ . 1 . 2]" 1
277 1 22 SER H 1 26 ALA H 4.000 . 4.300 3.546 2.826 4.274 . 0 0 "[ . 1 . 2]" 1
278 1 22 SER H 1 89 ILE MD 4.000 . 4.300 3.589 3.345 3.663 . 0 0 "[ . 1 . 2]" 1
279 1 22 SER HA 1 23 LEU H 3.000 . 3.300 2.532 2.394 2.771 . 0 0 "[ . 1 . 2]" 1
280 1 22 SER HA 1 89 ILE HA 3.000 . 3.300 2.011 1.837 2.291 . 0 0 "[ . 1 . 2]" 1
281 1 22 SER HA 1 89 ILE HB 5.000 . 5.300 5.019 4.854 5.298 . 0 0 "[ . 1 . 2]" 1
282 1 22 SER HA 1 89 ILE MD 4.000 . 4.300 2.558 2.294 2.709 . 0 0 "[ . 1 . 2]" 1
283 1 22 SER HA 1 89 ILE MG 5.000 . 5.300 3.867 3.698 4.138 . 0 0 "[ . 1 . 2]" 1
284 1 22 SER HA 1 90 MET H 3.000 . 3.300 3.131 2.865 3.349 0.049 9 0 "[ . 1 . 2]" 1
285 1 22 SER HA 1 90 MET QB 5.000 . 5.300 3.481 3.181 3.814 . 0 0 "[ . 1 . 2]" 1
286 1 22 SER HB2 1 23 LEU H 4.000 . 4.300 2.826 2.302 3.227 . 0 0 "[ . 1 . 2]" 1
287 1 22 SER HB2 1 25 GLN QE 4.000 . 4.300 3.574 2.801 3.878 . 0 0 "[ . 1 . 2]" 1
288 1 22 SER HB2 1 86 CYS HA 4.000 . 4.300 3.119 2.745 3.471 . 0 0 "[ . 1 . 2]" 1
289 1 22 SER HB2 1 86 CYS HB3 5.000 . 5.300 5.055 4.560 5.419 0.119 13 0 "[ . 1 . 2]" 1
290 1 22 SER HB2 1 87 GLN H 5.000 . 5.300 4.385 4.095 4.693 . 0 0 "[ . 1 . 2]" 1
291 1 22 SER HB2 1 88 ILE H 5.000 . 5.300 4.817 4.366 5.076 . 0 0 "[ . 1 . 2]" 1
292 1 22 SER HB2 1 89 ILE MD 4.000 . 4.300 3.531 3.393 3.608 . 0 0 "[ . 1 . 2]" 1
293 1 22 SER HB3 1 23 LEU H 5.000 . 5.300 3.313 2.969 3.615 . 0 0 "[ . 1 . 2]" 1
294 1 22 SER HB3 1 25 GLN QE 4.000 . 4.300 3.940 3.883 4.012 . 0 0 "[ . 1 . 2]" 1
295 1 22 SER HB3 1 87 GLN H 4.000 . 4.300 4.353 4.283 4.432 0.132 14 0 "[ . 1 . 2]" 1
296 1 22 SER HB3 1 88 ILE H 4.000 . 4.300 4.322 4.206 4.375 0.075 20 0 "[ . 1 . 2]" 1
297 1 22 SER HB3 1 89 ILE MD 3.000 . 3.300 2.019 1.849 2.159 . 0 0 "[ . 1 . 2]" 1
298 1 23 LEU H 1 24 MET H 3.000 . 4.100 2.602 2.342 2.861 . 0 0 "[ . 1 . 2]" 1
299 1 23 LEU H 1 25 GLN H 5.000 . 5.300 4.737 3.836 5.221 . 0 0 "[ . 1 . 2]" 1
300 1 23 LEU H 1 88 ILE H 5.000 . 5.300 4.270 3.890 4.714 . 0 0 "[ . 1 . 2]" 1
301 1 23 LEU H 1 89 ILE HA 4.000 . 4.300 4.096 3.681 4.344 0.044 19 0 "[ . 1 . 2]" 1
302 1 23 LEU HA 1 26 ALA MB 4.000 . 4.300 3.619 3.357 3.727 . 0 0 "[ . 1 . 2]" 1
303 1 23 LEU HB2 1 85 SER QB 4.000 . 4.300 3.943 3.667 4.049 . 0 0 "[ . 1 . 2]" 1
304 1 23 LEU HB2 1 99 VAL MG1 4.000 . 4.300 3.725 3.602 3.918 . 0 0 "[ . 1 . 2]" 1
305 1 23 LEU HB2 1 99 VAL MG2 5.000 . 5.300 4.084 3.488 4.427 . 0 0 "[ . 1 . 2]" 1
306 1 23 LEU HB3 1 85 SER QB 5.000 . 5.300 4.572 3.743 4.843 . 0 0 "[ . 1 . 2]" 1
307 1 23 LEU HB3 1 99 VAL MG1 4.000 . 4.300 2.969 2.620 3.310 . 0 0 "[ . 1 . 2]" 1
308 1 23 LEU HG 1 99 VAL MG2 5.000 . 5.300 3.968 2.005 4.580 . 0 0 "[ . 1 . 2]" 1
309 1 24 MET H 1 25 GLN H 3.000 . 4.100 2.745 2.515 2.902 . 0 0 "[ . 1 . 2]" 1
310 1 24 MET H 1 86 CYS HA 5.000 . 6.100 3.682 3.251 4.225 . 0 0 "[ . 1 . 2]" 1
311 1 24 MET HA 1 25 GLN H 4.000 . 4.300 3.472 3.194 3.544 . 0 0 "[ . 1 . 2]" 1
312 1 24 MET HA 1 25 GLN HB3 5.000 . 5.300 5.430 5.334 5.527 0.227 9 0 "[ . 1 . 2]" 1
313 1 24 MET HA 1 27 ALA MB 4.000 . 4.300 2.491 1.965 3.063 . 0 0 "[ . 1 . 2]" 1
314 1 24 MET HA 1 33 TYR QD 5.000 . 5.300 2.759 1.944 4.002 . 0 0 "[ . 1 . 2]" 1
315 1 24 MET HA 1 33 TYR QE 3.000 . 3.300 1.993 1.598 2.490 0.202 4 0 "[ . 1 . 2]" 1
316 1 24 MET HB2 1 25 GLN H 4.000 . 4.300 3.615 2.985 4.213 . 0 0 "[ . 1 . 2]" 1
317 1 24 MET HB2 1 86 CYS HA 4.000 . 4.300 2.981 2.290 3.436 . 0 0 "[ . 1 . 2]" 1
318 1 24 MET HB2 1 86 CYS HB2 5.000 . 5.300 4.829 4.216 5.384 0.084 9 0 "[ . 1 . 2]" 1
319 1 24 MET HB2 1 86 CYS HB3 5.000 . 5.300 4.108 3.196 4.997 . 0 0 "[ . 1 . 2]" 1
320 1 24 MET HB3 1 25 GLN H 5.000 . 5.300 2.389 1.868 3.740 . 0 0 "[ . 1 . 2]" 1
321 1 24 MET HB3 1 86 CYS HA 4.000 . 4.300 2.573 1.872 3.311 . 0 0 "[ . 1 . 2]" 1
322 1 24 MET HB3 1 86 CYS HB2 5.000 . 5.300 4.799 4.451 5.336 0.036 9 0 "[ . 1 . 2]" 1
323 1 24 MET HB3 1 86 CYS HB3 5.000 . 5.300 3.711 2.964 4.212 . 0 0 "[ . 1 . 2]" 1
324 1 24 MET ME 1 28 VAL MG1 5.000 . 5.300 3.426 2.824 3.757 . 0 0 "[ . 1 . 2]" 1
325 1 24 MET ME 1 28 VAL MG2 3.000 . 3.300 1.775 1.568 2.170 0.232 3 0 "[ . 1 . 2]" 1
326 1 24 MET ME 1 33 TYR QB 4.000 . 4.300 3.243 3.071 3.333 . 0 0 "[ . 1 . 2]" 1
327 1 24 MET ME 1 39 CYS QB 5.000 . 5.300 3.392 2.591 3.989 . 0 0 "[ . 1 . 2]" 1
328 1 24 MET ME 1 86 CYS HA 5.000 . 5.300 4.397 3.753 4.598 . 0 0 "[ . 1 . 2]" 1
329 1 24 MET ME 1 86 CYS HB2 5.000 . 5.300 4.317 3.802 4.562 . 0 0 "[ . 1 . 2]" 1
330 1 24 MET QG 1 33 TYR QE 5.000 . 5.300 3.555 1.820 4.230 . 0 0 "[ . 1 . 2]" 1
331 1 24 MET QG 1 86 CYS QB 5.000 . 5.300 3.677 2.834 4.292 . 0 0 "[ . 1 . 2]" 1
332 1 25 GLN H 1 26 ALA H 3.000 . 4.100 3.247 2.577 3.593 . 0 0 "[ . 1 . 2]" 1
333 1 25 GLN HA 1 26 ALA H 4.000 . 4.300 3.618 3.542 3.678 . 0 0 "[ . 1 . 2]" 1
334 1 25 GLN HA 1 28 VAL HB 4.000 . 4.300 2.299 2.026 2.811 . 0 0 "[ . 1 . 2]" 1
335 1 25 GLN HA 1 28 VAL MG1 5.000 . 5.300 2.671 2.090 3.975 . 0 0 "[ . 1 . 2]" 1
336 1 25 GLN HA 1 28 VAL MG2 3.000 . 3.300 2.913 2.841 2.988 . 0 0 "[ . 1 . 2]" 1
337 1 25 GLN HB3 1 26 ALA H 4.000 . 4.300 2.474 1.905 3.522 . 0 0 "[ . 1 . 2]" 1
338 1 26 ALA H 1 27 ALA H 3.000 . 3.300 2.785 2.046 3.271 . 0 0 "[ . 1 . 2]" 1
339 1 26 ALA HA 1 27 ALA H 4.000 . 4.300 3.550 3.479 3.602 . 0 0 "[ . 1 . 2]" 1
340 1 26 ALA HA 1 28 VAL H 5.000 . 5.300 4.778 4.480 5.047 . 0 0 "[ . 1 . 2]" 1
341 1 26 ALA HA 1 29 SER H 4.000 . 4.300 3.916 3.552 4.226 . 0 0 "[ . 1 . 2]" 1
342 1 26 ALA HA 1 29 SER QB 4.000 . 4.300 3.775 2.911 3.936 . 0 0 "[ . 1 . 2]" 1
343 1 26 ALA HA 1 30 ASN H 4.000 . 4.300 4.227 3.832 4.349 0.049 1 0 "[ . 1 . 2]" 1
344 1 26 ALA HA 1 30 ASN QD 4.000 . 4.300 3.525 2.947 3.991 . 0 0 "[ . 1 . 2]" 1
345 1 26 ALA MB 1 27 ALA H 4.000 . 4.300 2.259 1.935 2.575 . 0 0 "[ . 1 . 2]" 1
346 1 26 ALA MB 1 27 ALA HA 5.000 . 5.300 3.784 3.593 3.921 . 0 0 "[ . 1 . 2]" 1
347 1 26 ALA MB 1 30 ASN QD 6.000 . 6.300 3.214 2.790 4.016 . 0 0 "[ . 1 . 2]" 1
348 1 27 ALA H 1 28 VAL H 3.000 . 3.300 2.795 2.463 2.988 . 0 0 "[ . 1 . 2]" 1
349 1 27 ALA HA 1 28 VAL H 4.000 . 4.300 3.544 3.495 3.593 . 0 0 "[ . 1 . 2]" 1
350 1 27 ALA HA 1 29 SER H 5.000 . 5.300 4.755 4.323 5.157 . 0 0 "[ . 1 . 2]" 1
351 1 27 ALA HA 1 30 ASN H 4.000 . 4.300 3.402 3.158 3.616 . 0 0 "[ . 1 . 2]" 1
352 1 27 ALA HA 1 30 ASN HB2 5.000 . 5.300 2.071 1.808 2.242 . 0 0 "[ . 1 . 2]" 1
353 1 27 ALA HA 1 30 ASN HB3 5.000 . 5.300 2.982 2.557 3.287 . 0 0 "[ . 1 . 2]" 1
354 1 27 ALA HA 1 31 GLY H 5.000 . 5.300 4.570 4.134 5.156 . 0 0 "[ . 1 . 2]" 1
355 1 27 ALA HA 1 32 ILE H 4.000 . 4.300 3.470 3.237 3.774 . 0 0 "[ . 1 . 2]" 1
356 1 27 ALA HA 1 32 ILE HB 3.000 . 3.300 2.504 2.162 3.315 0.015 5 0 "[ . 1 . 2]" 1
357 1 27 ALA HA 1 32 ILE MD 4.000 . 4.300 1.948 1.765 2.326 0.035 2 0 "[ . 1 . 2]" 1
358 1 27 ALA HA 1 32 ILE QG 3.000 . 3.300 2.555 1.843 2.972 . 0 0 "[ . 1 . 2]" 1
359 1 27 ALA HA 1 32 ILE MG 5.000 . 5.300 3.404 3.173 3.973 . 0 0 "[ . 1 . 2]" 1
360 1 27 ALA MB 1 28 VAL H 4.000 . 4.300 2.219 2.032 2.527 . 0 0 "[ . 1 . 2]" 1
361 1 27 ALA MB 1 32 ILE H 6.000 . 6.300 3.720 3.434 3.866 . 0 0 "[ . 1 . 2]" 1
362 1 27 ALA MB 1 32 ILE HA 6.000 . 6.300 4.190 4.051 4.538 . 0 0 "[ . 1 . 2]" 1
363 1 27 ALA MB 1 32 ILE MD 6.000 . 6.300 1.802 1.691 2.418 0.109 1 0 "[ . 1 . 2]" 1
364 1 27 ALA MB 1 32 ILE MG 6.000 . 6.300 1.894 1.656 2.707 0.144 13 0 "[ . 1 . 2]" 1
365 1 27 ALA MB 1 33 TYR QD 5.000 . 5.300 2.077 1.703 3.325 0.097 10 0 "[ . 1 . 2]" 1
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